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相关概念视频

Metallic Solids02:37

Metallic Solids

18.8K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
18.8K
Biasing of Metal-Semiconductor Junctions01:27

Biasing of Metal-Semiconductor Junctions

336
Biasing metal-semiconductor junctions involves applying a voltage across the junction. Specifically, the metal is connected to a voltage source, while the semiconductor is grounded. This technique is essential for controlling the direction and magnitude of current flow in electronic devices, including diodes, transistors, and photovoltaic cells.
In Schottky junctions, where the semiconductor is n-type, applying a positive voltage to the metal relative to the semiconductor reduces its Fermi...
336
Ampere-Maxwell's Law: Problem-Solving01:17

Ampere-Maxwell's Law: Problem-Solving

761
A parallel-plate capacitor with capacitance C, whose plates have area A and separation distance d, is connected to a resistor R and a battery of voltage V. The current starts to flow at t = 0. What is the displacement current between the capacitor plates at time t? From the properties of the capacitor, what is the corresponding real current?
To solve the problem, we can use the equations from the analysis of an RC circuit and Maxwell's version of Ampère's law.
For the first part of...
761

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相关实验视频

Updated: Sep 15, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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在具有图形处理单元的多金属系统上实现多引用计算.

Valay Agarawal1, Rishu Khurana1,2, Cong Liu2

  • 1Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States.

Journal of chemical theory and computation
|July 17, 2025
PubMed
概括
此摘要是机器生成的。

这项研究加速了使用多个GPU的多金属系统的多引用波函数计算. 这可以更快地预测化学性质,并设计新型材料.

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Synthesis of a Water-soluble Metal&#8211;Organic Complex Array
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Synthesis of a Water-soluble Metal–Organic Complex Array

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相关实验视频

Last Updated: Sep 15, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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科学领域:

  • 计算化学的计算化学
  • 材料科学 材料科学 材料科学
  • 高性能计算 高性能计算

背景情况:

  • 多金属系统的高效建模对于预测化学性质和设计新材料至关重要.
  • 当前的计算方法对复杂的系统来说可能是耗时的.

研究的目的:

  • 实施和评估一个多GPU加速局部化主动空间自相一致场 (LASSCF) 方法.
  • 为了证明并行LASSCF计算的性能提升和可扩展性.

主要方法:

  • 使用多个图形处理单元 (GPU) 进行并行计算.
  • 采用密度配件来降低内存需求.
  • 在多金属催化剂系统上进行LASSCF计算.

主要成果:

  • 在LASSCF计算的总运行时间中实现了5-10倍的加速.
  • 证明了多GPU计算节点的高效利用.
  • 在NVIDIA A100和Intel Max系列GPU上观察到可比的性能,表明性能可移植性.

结论:

  • 多GPU实现显著加快了对多金属系统的LASSCF计算.
  • 这种方法有助于更快的材料性能预测和设计.
  • 该方法对超大规模计算环境具有前景.